N,N,5-trimethyl-4-nitro-isoxazole-3-carboxamide

ID: ALA4741344

PubChem CID: 162645327

Max Phase: Preclinical

Molecular Formula: C7H9N3O4

Molecular Weight: 199.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1onc(C(=O)N(C)C)c1[N+](=O)[O-]

Standard InChI:  InChI=1S/C7H9N3O4/c1-4-6(10(12)13)5(8-14-4)7(11)9(2)3/h1-3H3

Standard InChI Key:  AGMXAZHCLVFULX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    9.5754   -8.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9048   -7.6928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1608   -6.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9859   -6.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2420   -7.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0396   -7.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4006   -6.1912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2218   -6.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9859   -5.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7502   -6.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9249   -6.1912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -5.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -6.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1608   -5.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  2  0
M  CHG  2   7   1   8  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4741344

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 199.17

Molecular Weight (Monoisotopic): 199.0593

AlogP: 0.59

#Rotatable Bonds: 2

Polar Surface Area: 89.48

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.16

CX LogD: 0.16

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.51

Np Likeness Score: -2.05

References

1. Eaton JK,Furst L,Cai LL,Viswanathan VS,Schreiber SL.  (2020)  Structure-activity relationships of GPX4 inhibitor warheads.,  30  (23.0): [PMID:32920142] [10.1016/j.bmcl.2020.127538]

Source

Source(1):

• Scientific Literature